2-Methylbutyric Acid cis-3-Hexen-1-yl Ester - ≥98% , CAS No.53398-85-9

CAS: 53398-85-9 Cat. No.: M117698 Molecular Weight: 184.28 EC Number: 258-517-4

GRADE & PURITY ≥98%

Synonyms

AKOS015841178 | cis-3-Hexenyl 2-methylbutanoate, FCC, FG | UNII-TRW23XOS20 | 3-Hexenyl 2-methylbutanoate | 3-Hexenyl 2-methylbutyrate, (3Z)- | EINECS 204-130-0 | 2-Methyl-3-hexenyl ester(Z)-Butanoic acid | 3-HEXENYL 2-METHYLBUTYRATE, CIS- | N181NM2UXZ | B

Storage

Room temperature,Desiccated,Cool

Shipped In

Normal

Specifications

Synonyms

AKOS015841178 | cis-3-Hexenyl 2-methylbutanoate, FCC, FG | UNII-TRW23XOS20 | 3-Hexenyl 2-methylbutanoate | 3-Hexenyl 2-methylbutyrate, (3Z)- | EINECS 204-130-0 | 2-Methyl-3-hexenyl ester(Z)-Butanoic acid | 3-HEXENYL 2-METHYLBUTYRATE, CIS- | N181NM2UXZ | B

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated, Cool

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488195452
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195452
• Canonical Smiles: CCC=CCCOC(=O)C(C)CC
• IUPAC Name: [(Z)-hex-3-enyl] 2-methylbutanoate
• InChIKey: JKKGTSUICJWEKB-SREVYHEPSA-N
• INCHI: 1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6-
• Isomeric SMILES: CC/C=C\CCOC(=O)C(C)CC
• WGK Germany: 2
• UN Number: 3077
• Molecular Weight: 184.28
• Reaxy-Rn: 7986917
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7986917&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Refractive Index: 1.432
• Flash Point(°F): 83 °C
• Flash Point(°C): 83°C
• Molecular Weight: 184.270 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 184.146 Da
• Monoisotopic Mass: 184.146 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 161.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

References

1. Die Hu, Wei Chen, Aiqing Miao, Xiaoyan Qiao, Hongling Xia, Chengying Ma.  (2023)  Analysis of volatile emission of tea (Camellia sinensis) shoots in response to temperature-dependent postharvest treatments.  EUROPEAN JOURNAL OF AGRONOMY,      [PMID:] [10.1016/j.eja.2023.126821]

2. Jilai Cui, Xiaoting Zhai, Danyang Guo, Wenkai Du, Ting Gao, Jie Zhou, Wilfried G. Schwab, Chuankui Song.  (2021)  Characterization of Key Odorants in Xinyang Maojian Green Tea and Their Changes During the Manufacturing Process.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:34932338] [10.1021/acs.jafc.1c06473]

3. Xia Yin, Yang-bo Xiao, Kuo-fei Wang, Rong-ji Tian, Ying-ying Shen, Han Tang, Run-long Wang, Shu-guang Zhang, Zhong-hua Liu.  (2025)  Integrated metabolomics and transcriptomics unravel the mechanism of shaking in regulating floral-honey aroma quality formation in black tea (Camellia sinensis).  INDUSTRIAL CROPS AND PRODUCTS,      [PMID:] [10.1016/j.indcrop.2025.121733]